General Information of the Compound
| Compound ID |
CP0959809
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-carbamoyl-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-10-benzyl-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-58-(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-16,37-bis(mercaptomethyl)-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Formula |
C151H229N37O51S2
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| Molecular Weight |
3442.835
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C151H229N37O51S2/c1-18-73(9)118(145(234)169-89(34-26-28-54-153)127(216)159-65-107(194)164-88(123(156)212)33-25-27-53-152)184-138(227)98(56-71(5)6)172-136(225)101(59-82-63-158-87-32-24-23-31-85(82)87)175-133(222)95(44-51-114(206)207)170-146(235)119(74(10)19-2)185-139(228)99(57-80-29-21-20-22-30-80)174-132(221)94(43-50-113(204)205)168-142(231)104(67-240)179-125(214)76(12)162-124(213)75(11)163-129(218)91(40-47-110(198)199)165-130(219)92(41-48-111(200)201)166-131(220)93(42-49-112(202)203)167-135(224)97(55-70(3)4)173-143(232)105(68-241)180-134(223)96(45-52-115(208)209)171-148(237)122(79(15)191)187-144(233)117(72(7)8)183-141(230)103(62-116(210)211)176-137(226)102(61-106(155)193)178-149(238)121(78(14)190)186-140(229)100(58-81-35-37-84(192)38-36-81)177-147(236)120(77(13)189)182-108(195)66-160-128(217)90(39-46-109(196)197)181-150(239)151(16,17)188-126(215)86(154)60-83-64-157-69-161-83/h20-24,29-32,35-38,63-64,69-79,86,88-105,117-122,158,189-192,240-241H,18-19,25-28,33-34,39-62,65-68,152-154H2,1-17H3,(H2,155,193)(H2,156,212)(H,157,161)(H,159,216)(H,160,217)(H,162,213)(H,163,218)(H,164,194)(H,165,219)(H,166,220)(H,167,224)(H,168,231)(H,169,234)(H,170,235)(H,171,237)(H,172,225)(H,173,232)(H,174,221)(H,175,222)(H,176,226)(H,177,236)(H,178,238)(H,179,214)(H,180,223)(H,181,239)(H,182,195)(H,183,230)(H,184,227)(H,185,228)(H,186,229)(H,187,233)(H,188,215)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)/t73-,74-,75-,76-,77+,78+,79+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,117-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
IUTQVJVCTPMBCZ-ZKANNDIPSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound